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only trim if neighbor list request has a custom cutoff

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This commit is contained in:
Axel Kohlmeyer
2025-03-05 04:16:13 -05:00
parent 711d76531f
commit b433c8cb77
2 changed files with 3 additions and 3 deletions
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2
src/npair_skip_size_off2on.cpp
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@ -102,7 +102,7 @@ void NPairSkipSizeOff2onTemp<TRIM>::build(NeighList *list)
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue;
}
neighptr[n++] = joriginal;

4
src/npair_skip_size_off2on_oneside.cpp
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@ -104,7 +104,7 @@ void NPairSkipSizeOff2onOnesideTemp<TRIM>::build(NeighList *list)
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue;
}
// flip I,J if necessary to satisfy onesided constraint
@ -163,7 +163,7 @@ void NPairSkipSizeOff2onOnesideTemp<TRIM>::build(NeighList *list)
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq_custom) continue;
if ((cutsq_custom > 0.0) && (rsq > cutsq_custom)) continue;
}
// flip I,J if necessary to satisfy onesided constraint